Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3945 (TID: 17077), and it has 44 rows and 154 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent FCFP 1024-bit Molecular Fingerprints which were generated from SMILES strings. Feature selection was applied to this dataset. The fingerprints were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints do not usually require missing value imputation as all bits are generated.

156 features

pXC50 (target)numeric37 unique values
0 missing
molecule_id (row identifier)nominal44 unique values
0 missing
FCFP4_1024b461numeric2 unique values
0 missing
FCFP4_1024b17numeric2 unique values
0 missing
FCFP4_1024b25numeric2 unique values
0 missing
FCFP4_1024b170numeric2 unique values
0 missing
FCFP4_1024b785numeric2 unique values
0 missing
FCFP4_1024b930numeric2 unique values
0 missing
FCFP4_1024b983numeric2 unique values
0 missing
FCFP4_1024b942numeric2 unique values
0 missing
FCFP4_1024b466numeric2 unique values
0 missing
FCFP4_1024b809numeric2 unique values
0 missing
FCFP4_1024b174numeric2 unique values
0 missing
FCFP4_1024b394numeric2 unique values
0 missing
FCFP4_1024b359numeric2 unique values
0 missing
FCFP4_1024b503numeric2 unique values
0 missing
FCFP4_1024b61numeric2 unique values
0 missing
FCFP4_1024b342numeric2 unique values
0 missing
FCFP4_1024b842numeric2 unique values
0 missing
FCFP4_1024b1numeric2 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b100numeric1 unique values
0 missing
FCFP4_1024b1000numeric1 unique values
0 missing
FCFP4_1024b1001numeric1 unique values
0 missing
FCFP4_1024b1002numeric1 unique values
0 missing
FCFP4_1024b1003numeric1 unique values
0 missing
FCFP4_1024b1004numeric1 unique values
0 missing
FCFP4_1024b1005numeric1 unique values
0 missing
FCFP4_1024b1006numeric1 unique values
0 missing
FCFP4_1024b1007numeric1 unique values
0 missing
FCFP4_1024b1008numeric1 unique values
0 missing
FCFP4_1024b1009numeric1 unique values
0 missing
FCFP4_1024b101numeric2 unique values
0 missing
FCFP4_1024b1010numeric1 unique values
0 missing
FCFP4_1024b1011numeric1 unique values
0 missing
FCFP4_1024b1012numeric1 unique values
0 missing
FCFP4_1024b1013numeric1 unique values
0 missing
FCFP4_1024b1014numeric1 unique values
0 missing
FCFP4_1024b1015numeric1 unique values
0 missing
FCFP4_1024b1016numeric1 unique values
0 missing
FCFP4_1024b1017numeric1 unique values
0 missing
FCFP4_1024b1018numeric1 unique values
0 missing
FCFP4_1024b1019numeric1 unique values
0 missing
FCFP4_1024b102numeric1 unique values
0 missing
FCFP4_1024b1020numeric2 unique values
0 missing
FCFP4_1024b1021numeric1 unique values
0 missing
FCFP4_1024b1022numeric1 unique values
0 missing
FCFP4_1024b1023numeric1 unique values
0 missing
FCFP4_1024b1024numeric1 unique values
0 missing
FCFP4_1024b103numeric2 unique values
0 missing
FCFP4_1024b104numeric1 unique values
0 missing
FCFP4_1024b105numeric1 unique values
0 missing
FCFP4_1024b106numeric1 unique values
0 missing
FCFP4_1024b107numeric1 unique values
0 missing
FCFP4_1024b108numeric1 unique values
0 missing
FCFP4_1024b109numeric1 unique values
0 missing
FCFP4_1024b11numeric1 unique values
0 missing
FCFP4_1024b110numeric1 unique values
0 missing
FCFP4_1024b111numeric1 unique values
0 missing
FCFP4_1024b112numeric2 unique values
0 missing
FCFP4_1024b113numeric1 unique values
0 missing
FCFP4_1024b114numeric1 unique values
0 missing
FCFP4_1024b115numeric1 unique values
0 missing
FCFP4_1024b116numeric1 unique values
0 missing
FCFP4_1024b117numeric2 unique values
0 missing
FCFP4_1024b118numeric1 unique values
0 missing
FCFP4_1024b119numeric1 unique values
0 missing
FCFP4_1024b12numeric1 unique values
0 missing
FCFP4_1024b120numeric1 unique values
0 missing
FCFP4_1024b121numeric1 unique values
0 missing
FCFP4_1024b122numeric1 unique values
0 missing
FCFP4_1024b123numeric1 unique values
0 missing
FCFP4_1024b124numeric1 unique values
0 missing
FCFP4_1024b125numeric1 unique values
0 missing
FCFP4_1024b126numeric1 unique values
0 missing
FCFP4_1024b127numeric1 unique values
0 missing
FCFP4_1024b128numeric2 unique values
0 missing
FCFP4_1024b129numeric1 unique values
0 missing
FCFP4_1024b13numeric1 unique values
0 missing
FCFP4_1024b130numeric2 unique values
0 missing
FCFP4_1024b131numeric1 unique values
0 missing
FCFP4_1024b132numeric1 unique values
0 missing
FCFP4_1024b133numeric1 unique values
0 missing
FCFP4_1024b134numeric1 unique values
0 missing
FCFP4_1024b135numeric2 unique values
0 missing
FCFP4_1024b136numeric1 unique values
0 missing
FCFP4_1024b137numeric1 unique values
0 missing
FCFP4_1024b138numeric1 unique values
0 missing
FCFP4_1024b139numeric2 unique values
0 missing
FCFP4_1024b14numeric1 unique values
0 missing
FCFP4_1024b140numeric1 unique values
0 missing
FCFP4_1024b141numeric1 unique values
0 missing
FCFP4_1024b142numeric1 unique values
0 missing
FCFP4_1024b143numeric2 unique values
0 missing
FCFP4_1024b144numeric2 unique values
0 missing
FCFP4_1024b145numeric1 unique values
0 missing
FCFP4_1024b146numeric1 unique values
0 missing
FCFP4_1024b147numeric1 unique values
0 missing
FCFP4_1024b148numeric2 unique values
0 missing
FCFP4_1024b149numeric1 unique values
0 missing
FCFP4_1024b15numeric1 unique values
0 missing
FCFP4_1024b150numeric2 unique values
0 missing
FCFP4_1024b151numeric2 unique values
0 missing
FCFP4_1024b152numeric2 unique values
0 missing
FCFP4_1024b153numeric1 unique values
0 missing
FCFP4_1024b154numeric1 unique values
0 missing
FCFP4_1024b155numeric1 unique values
0 missing
FCFP4_1024b156numeric1 unique values
0 missing
FCFP4_1024b157numeric1 unique values
0 missing
FCFP4_1024b158numeric1 unique values
0 missing
FCFP4_1024b159numeric2 unique values
0 missing
FCFP4_1024b16numeric1 unique values
0 missing
FCFP4_1024b160numeric1 unique values
0 missing
FCFP4_1024b161numeric1 unique values
0 missing
FCFP4_1024b162numeric1 unique values
0 missing
FCFP4_1024b163numeric1 unique values
0 missing
FCFP4_1024b164numeric2 unique values
0 missing
FCFP4_1024b165numeric2 unique values
0 missing
FCFP4_1024b166numeric1 unique values
0 missing
FCFP4_1024b167numeric1 unique values
0 missing
FCFP4_1024b168numeric1 unique values
0 missing
FCFP4_1024b169numeric1 unique values
0 missing
FCFP4_1024b171numeric1 unique values
0 missing
FCFP4_1024b172numeric1 unique values
0 missing
FCFP4_1024b173numeric2 unique values
0 missing
FCFP4_1024b175numeric1 unique values
0 missing
FCFP4_1024b176numeric2 unique values
0 missing
FCFP4_1024b177numeric1 unique values
0 missing
FCFP4_1024b178numeric2 unique values
0 missing
FCFP4_1024b179numeric1 unique values
0 missing
FCFP4_1024b18numeric2 unique values
0 missing
FCFP4_1024b180numeric1 unique values
0 missing
FCFP4_1024b181numeric1 unique values
0 missing
FCFP4_1024b182numeric1 unique values
0 missing
FCFP4_1024b183numeric1 unique values
0 missing
FCFP4_1024b184numeric1 unique values
0 missing
FCFP4_1024b185numeric1 unique values
0 missing
FCFP4_1024b186numeric1 unique values
0 missing
FCFP4_1024b187numeric1 unique values
0 missing
FCFP4_1024b188numeric1 unique values
0 missing
FCFP4_1024b189numeric1 unique values
0 missing
FCFP4_1024b19numeric1 unique values
0 missing
FCFP4_1024b190numeric1 unique values
0 missing
FCFP4_1024b191numeric1 unique values
0 missing
FCFP4_1024b192numeric1 unique values
0 missing
FCFP4_1024b193numeric1 unique values
0 missing
FCFP4_1024b194numeric1 unique values
0 missing
FCFP4_1024b195numeric1 unique values
0 missing
FCFP4_1024b196numeric1 unique values
0 missing
FCFP4_1024b197numeric2 unique values
0 missing
FCFP4_1024b198numeric1 unique values
0 missing
FCFP4_1024b199numeric2 unique values
0 missing
FCFP4_1024b2numeric2 unique values
0 missing
FCFP4_1024b20numeric1 unique values
0 missing
FCFP4_1024b200numeric1 unique values
0 missing
FCFP4_1024b201numeric1 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
44
Number of instances (rows) of the dataset.
NumberOfFeatures
156
Number of attributes (columns) of the dataset.
NumberOfClasses
0
Number of distinct values of the target attribute (if it is nominal).
NumberOfMissingValues
0
Number of missing values in the dataset.
NumberOfInstancesWithMissingValues
0
Number of instances with at least one value missing.
NumberOfNumericFeatures
155
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanKurtosisOfNumericAtts
14.12
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanMeansOfNumericAtts
0.12
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.43
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.46
Average class difference between consecutive instances.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
ClassEntropy
Entropy of the target attribute values.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
7
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
3.55
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
2.4
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0
Second quartile (Median) of means among attributes of the numeric type.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MeanStdDevOfNumericAtts
0.1
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
2.52
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.1
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
44
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxMeansOfNumericAtts
4.66
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
31.65
Third quartile of kurtosis among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfNumericFeatures
99.36
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
0.02
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-4.52
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.64
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
6.63
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
5.58
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1.76
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.85
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.15
Third quartile of standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0
First quartile of means among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
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